N5-cyclopentyl-N6-[2-(propan-2-yloxy)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 820301
• Molecular Formular: C14H22N6O2
• Molecular Mass: 306.36348
• Monoisotopic Mass: 306.18042397
• SMILES: c12c(nc(c(n1)NC1CCCC1)NCCOC(C)C)non2
• Canonical SMILES: CC(OCCNc1nc2nonc2nc1NC1CCCC1)C
• InChI: InChI=1S/C14H22N6O2/c1-9(2)21-8-7-15-11-12(16-10-5-3-4-6-10)18-14-13(17-11)19-22-20-14/h9-10H,3-8H2,1-2H3,(H,15,17,19)(H,16,18,20)
• InChIKey: XKTQZYUWICEJCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-cyclopentyl-N6-[2-(propan-2-yloxy)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N5-cyclopentyl-N6-(2-isopropoxyethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N-cyclopentyl-N'-(2-isopropoxyethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.911148
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.753497
• LogD (pH = 7.4): 1.7535132
• Log P: 1.7535135
• Molar Refractivity: 88.6053 cm^3
• Polarizability: 30.597736 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.74
• LOG S: -3.94
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 6